LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -41.1928 0) to (17.8355 41.1928 6.30578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94515 5.14865 6.30578 Created 396 atoms create_atoms CPU = 0.000380039 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94515 5.14865 6.30578 Created 396 atoms create_atoms CPU = 0.000256062 secs 396 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 18 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.412 | 5.412 | 5.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2445.5629 0 -2445.5629 58412.425 98 0 -2504.583 0 -2504.583 6202.2528 Loop time of 2.06492 on 1 procs for 98 steps with 768 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2445.56293542 -2504.58071223 -2504.58298205 Force two-norm initial, final = 105.505 0.12696 Force max component initial, final = 17.1924 0.0111833 Final line search alpha, max atom move = 1 0.0111833 Iterations, force evaluations = 98 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.037 | 2.037 | 2.037 | 0.0 | 98.65 Neigh | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.87 Comm | 0.0067558 | 0.0067558 | 0.0067558 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003128 | | | 0.15 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243434 ave 243434 max 243434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243434 Ave neighs/atom = 316.971 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -2504.583 0 -2504.583 6202.2528 9265.6304 101 0 -2504.6512 0 -2504.6512 888.47195 9300.1302 Loop time of 0.052433 on 1 procs for 3 steps with 768 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2504.58298205 -2504.64937878 -2504.65121013 Force two-norm initial, final = 50.3039 2.29893 Force max component initial, final = 42.448 2.2757 Final line search alpha, max atom move = 0.000133007 0.000302683 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051844 | 0.051844 | 0.051844 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004246 | | | 0.81 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243880 ave 243880 max 243880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243880 Ave neighs/atom = 317.552 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2504.6512 0 -2504.6512 888.47195 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243694 ave 243694 max 243694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243694 Ave neighs/atom = 317.31 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2504.6512 -2504.6512 17.857581 82.385697 6.3214191 888.47195 888.47195 -392.53245 3008.1234 49.824914 2.3565087 483.3564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 768 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121847 ave 121847 max 121847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243694 ave 243694 max 243694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243694 Ave neighs/atom = 317.31 Neighbor list builds = 0 Dangerous builds = 0 768 -2504.65121013235 eV 2.35650866396269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02